Geometry & MOs

Info

ID:	144835
PubChem CID:	53422301
Reduced:	ICl4N4O4C31H35 (1)
Stoich.:	AB4C4D4E31F35 (1)
Weight, g/mol:	664.093138
ΔH_f, kcal/mol:	-147.42
Dipole, Da:	9.53
IP(EA), eV:	-7.05(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4[N+]3CCCOC(=O)C)Cl)Cl)CC)CCCOC(=O)C)Cl)Cl.[I-]

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4[N+]3CCCOC(=O)C)Cl)Cl)CC)CCCOC(=O)C)Cl)Cl.[I-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):